The vibration spectrum of H3+
作者:
P.G. Burton,
E. Von Nagy-Felsobuki,
G. Doherty,
M. Hamilton,
期刊:
Molecular Physics
(Taylor Available online 1985)
卷期:
Volume 55,
issue 3
页码: 527-548
ISSN:0026-8976
年代: 1985
DOI:10.1080/00268978500101521
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The H3+ab initiopotential energy surface and its analytical representation has been re-examined to promote more accurate vibration-rotation calculations. We present here a new and accurate 78 point PNO-CI grid which predicts the minimum energy geometry to be an equilateral triangle of side,r(H-H)= 1·6525a0. and energy of -1·34188Eh. Of the analytical representations only the sixth order Simons-Parr-Finlan (SPF) and Ogilvie force fields were found to satisfy our fitting criteria, resulting in associated errors of less than 11·1 kJ mol-1. Our calculated vibrational band origins are in good agreement with those of Carney and Porter, with the differences of the lowest-lying vibration states essentially reflecting the analytical characteristics of the potential energy surfaces used.
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